2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C11H16N4O3S — CID 43469398

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-2-8(10(17)18)13-9(16)5-19-11-14-12-6-15(11)7-3-4-7/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyOAWURIYVWPZWLJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.68
Rot. Bonds7

About 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43469398) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43469398
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-2-8(10(17)18)13-9(16)5-19-11-14-12-6-15(11)7-3-4-7/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyOAWURIYVWPZWLJ-UHFFFAOYSA-N
XLogP0.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
N-cyclopropyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352483
(2S)-N-cyclopropyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675680
(2R)-N-cyclopropyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675681
N-cyclopropyl-2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8601346
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 9114468
(2R)-N-cyclopropyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9379464
N-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 9379484
(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide
CID 9379495
2-[[2-[[4-(3-Methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 16284535
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43469398) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CCC(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is OAWURIYVWPZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-2-8(10(17)18)13-9(16)5-19-11-14-12-6-15(11)7-3-4-7/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43469398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).